Optimize classical force field parameters against reference data
☆12Oct 19, 2026Updated last week
Alternatives and similar repositories for descent
Users that are interested in descent are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Differentiably evaluate energies using SMIRNOFF force fields☆20Oct 5, 2026Updated 3 weeks ago
- PyTorch operations for use in creating machine learning interatomic potentials☆22Sep 15, 2026Updated last month
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated 3 months ago
- OpenFF NAGL☆22Oct 23, 2026Updated last week
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A common units module for the OpenFF software stack☆10Oct 19, 2026Updated last week
- Automated tools for submitting molecules to QCFractal☆27Oct 6, 2026Updated 3 weeks ago
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 years ago
- Automatically prepare structures from the PDB for molecular dynamics simulation☆14Oct 19, 2026Updated last week
- Interactive plotting of data annotated with molecule structures.☆12Nov 30, 2023Updated 2 years ago
- Package for consistent reporting of relative free energy results☆43Updated this week
- Testing out GCNN for charge prediction☆12Nov 27, 2025Updated 11 months ago
- Benchmarks for OpenFF protein force fields☆11Oct 15, 2026Updated 2 weeks ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆86Oct 16, 2026Updated last week
- Protein-ligand unified metrics benchmark (PLUMB): dataset to benchmark force field and free energy methods☆12Aug 13, 2026Updated 2 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Oct 20, 2026Updated last week
- An automated framework for generating optimized partial charges for molecules☆40Updated this week
- Data generation and submission scripts for the QCArchive ecosystem.☆36Oct 22, 2026Updated last week
- Fragment molecules for quantum mechanics torsion scans☆49Oct 6, 2026Updated 3 weeks ago
- New implementation of `Topology.from_pdb`☆12Oct 23, 2026Updated last week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆61Oct 13, 2026Updated 2 weeks ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆97Updated this week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.☆23May 29, 2025Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆34Dec 1, 2024Updated last year
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆12Feb 7, 2025Updated last year
- A collection of QM data for training potential functions☆206Feb 25, 2026Updated 8 months ago
- OpenMM plugin for running JAX force fields through JaxForce☆16Aug 10, 2026Updated 2 months ago
- Garnet biomolecular force field☆13Sep 18, 2026Updated last month
- SIMD instructions for faster distance calculations.☆25Apr 7, 2026Updated 6 months ago
- A comprehensive toolkit for predicting free energies☆62Jan 10, 2025Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆21Oct 7, 2026Updated 3 weeks ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- core data models of the Open Free Energy ecosystem☆45Updated this week
- A package for all physics based/related models☆54Sep 12, 2024Updated 2 years ago
- ☆51Sep 5, 2024Updated 2 years ago
- Force fields produced by the Open Force Field Initiative☆195Oct 8, 2026Updated 3 weeks ago
- Algorithms for various Network Layouts and Tooling for planning FE Calculations☆25Oct 5, 2026Updated 3 weeks ago
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 4 years ago
- Systematic force field optimization.☆167Sep 25, 2026Updated last month